MMsINC Database Search


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MMsINC code: MMs01749872

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O1C(CN(CC1C)c1ncnc2c1[nH]c1c2cc(OCC)cc1)C

InChI:

InChI=1/C18H22N4O2/c1-4-23-13-5-6-15-14(7-13)16-17(21-15)18(20-10-19-16)22-8-11(2)24-12(3)9-22/h5-7,10-12,21H,4,8-9H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.084 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.95528	SlogP: 3.1234	Reactive groups: 0

Topological Properties
Globularity: 0.0212498	Sterimol/B1: 2.85001	Sterimol/B2: 3.35939	Sterimol/B3: 4.8037
Sterimol/B4: 5.72172	Sterimol/L: 18.97

Surface and Volume Properties
Accessible surface: 585.158	Positive charged surface: 418.876	Negative charged surface: 160.304	Volume: 316.125
Hydrophobic surface: 423.064	Hydrophilic surface: 162.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.